2-methoxy-4-({[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 639223
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(cc(n1)CNc1c(c(ncc1)OC)C#N)CN(CC2)CC(C)C
• Canonical SMILES: N#Cc1c(ccnc1OC)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C18H24N6O/c1-13(2)11-23-6-7-24-15(12-23)8-14(22-24)10-21-17-4-5-20-18(25-3)16(17)9-19/h4-5,8,13H,6-7,10-12H2,1-3H3,(H,20,21)
• InChIKey: JUNFHLOPZUOXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-({[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-({[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amino)pyridine-3-carbonitrile
• 别名: 4-{[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]amino}-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.941822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82090235
• LogD (pH = 7.4): 0.949731
• Log P: 1.6892152
• 摩尔折射率: 109.7824 cm^3
• 极化性: 36.772797 Å^3
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.96
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 6